Compound Detail
CHEMBL468350
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COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@@](C)(C(F)(F)F)OCC2
Basic Information
| ChEMBL ID | CHEMBL468350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODEBBNRINYMIRX-PMVMPFDFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
4.63
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.34 | nM | 9.47 | Displacement of [3H]spiperone from NK1 receptor in human IM9 cells | 18640044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18640044 | 10.1016/j.bmc.2008.06.047 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine